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In Silico Designing of Mg₁₂O₁₂ Nanoclusters with a Late Transition Metal for NO₂ Adsorption: An Efficient Approach toward the Development of NO₂ Sensing Materials.

ABSTRACT: Gas sensors are widely used for detection of environmental pollution caused by various environmental factors such as road traffic and combustion of fossil fuels. Nitrogen dioxide (NO₂) is one of the leading pollutants of the present age, which causes a number of serious health issues including acute bronchitis, cough, and phlegm, particularly in children. Nowadays, researchers are focused on designing new sensor materials for detection and removal of NO₂ from the environment. In this line, we have made an attempt to design NO₂ sensing materials by using theoretical techniques. Here, we have reported decoration of Mg₁₂O₁₂ nanoclusters with a late transition metal (Cu) by employing density functional theory at the B3LYP/6-31G(d,p)

SUBMITTER: Hussain S

PROVIDER: S-EPMC8190788 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature

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In Silico Designing of Mg₁₂O₁₂ Nanoclusters with a Late Transition Metal for NO₂ Adsorption: An Efficient Approach toward the Development of NO₂ Sensing Materials.

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In Silico Designing of Mg12O12 Nanoclusters with a Late Transition Metal for NO2 Adsorption: An Efficient Approach toward the Development of NO2 Sensing Materials.

OmicsDI is part of the ELIXIR infrastructure

Tweets

In Silico Designing of Mg₁₂O₁₂ Nanoclusters with a Late Transition Metal for NO₂ Adsorption: An Efficient Approach toward the Development of NO₂ Sensing Materials.